1-ethyl-4-ethylsulfanyl-2-iodobenzene

C10H13IS — CID 91876000

IUPAC1-ethyl-4-ethylsulfanyl-2-iodobenzene
SMILESCCSc1ccc(CC)c(I)c1
InChIInChI=1S/C10H13IS/c1-3-8-5-6-9(12-4-2)7-10(8)11/h5-7H,3-4H2,1-2H3
InChIKeyZBIFOOKGXUZTHW-UHFFFAOYSA-N
MW292.19 g/mol
LogP3.97
Rot. Bonds3

About 1-ethyl-4-ethylsulfanyl-2-iodobenzene

1-ethyl-4-ethylsulfanyl-2-iodobenzene (PubChem CID 91876000) has the molecular formula C10H13IS and a molecular weight of 292.19 g/mol. Its IUPAC name is 1-ethyl-4-ethylsulfanyl-2-iodobenzene.

Molecular Properties

Compound Name1-ethyl-4-ethylsulfanyl-2-iodobenzene
PubChem CID91876000
Molecular FormulaC10H13IS
Molecular Weight292.19 g/mol
Exact Mass291.98
IUPAC Name1-ethyl-4-ethylsulfanyl-2-iodobenzene
SMILESCCSc1ccc(CC)c(I)c1
InChIInChI=1S/C10H13IS/c1-3-8-5-6-9(12-4-2)7-10(8)11/h5-7H,3-4H2,1-2H3
InChIKeyZBIFOOKGXUZTHW-UHFFFAOYSA-N
XLogP3.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.19
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-ethylsulfanyl-2-iodobenzene?
The IUPAC name of 1-ethyl-4-ethylsulfanyl-2-iodobenzene (CID 91876000) is 1-ethyl-4-ethylsulfanyl-2-iodobenzene.
What is the SMILES notation for 1-ethyl-4-ethylsulfanyl-2-iodobenzene?
The canonical SMILES for 1-ethyl-4-ethylsulfanyl-2-iodobenzene is CCSc1ccc(CC)c(I)c1.
What is the InChIKey of 1-ethyl-4-ethylsulfanyl-2-iodobenzene?
The InChIKey is ZBIFOOKGXUZTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13IS/c1-3-8-5-6-9(12-4-2)7-10(8)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 1-ethyl-4-ethylsulfanyl-2-iodobenzene?
1-ethyl-4-ethylsulfanyl-2-iodobenzene has a molecular weight of 292.19 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-ethylsulfanyl-2-iodobenzene is sourced from PubChem (CID 91876000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).